3-methoxy-2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanoyl]amino]heptanoic acid

C29H47N3O7 — CID 142666003

IUPAC3-methoxy-2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanoyl]amino]heptanoic acid
SMILESCCCC(C(OC)C(C)C(=O)O)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C29H47N3O7/c1-10-14-22(25(38-9)20(6)28(35)36)31(7)27(34)23(18(2)3)30-26(33)24(19(4)5)32(8)29(37)39-17-21-15-12-11-13-16-21/h11-13,15-16,18-20,22-25H,10,14,17H2,1-9H3,(H,30,33)(H,35,36)/t20?,22?,23-,24-,25?/m0/s1
InChIKeyWZBXGFLIQNDXNM-LHVVHOIHSA-N
MW549.71 g/mol
LogP3.78
Rot. Bonds15

About 3-methoxy-2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanoyl]amino]heptanoic acid

3-methoxy-2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanoyl]amino]heptanoic acid (PubChem CID 142666003) has the molecular formula C29H47N3O7 and a molecular weight of 549.71 g/mol. Its IUPAC name is 3-methoxy-2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanoyl]amino]heptanoic acid.

Molecular Properties

Compound Name3-methoxy-2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanoyl]amino]heptanoic acid
PubChem CID142666003
Molecular FormulaC29H47N3O7
Molecular Weight549.71 g/mol
Exact Mass549.34
IUPAC Name3-methoxy-2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanoyl]amino]heptanoic acid
SMILESCCCC(C(OC)C(C)C(=O)O)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C29H47N3O7/c1-10-14-22(25(38-9)20(6)28(35)36)31(7)27(34)23(18(2)3)30-26(33)24(19(4)5)32(8)29(37)39-17-21-15-12-11-13-16-21/h11-13,15-16,18-20,22-25H,10,14,17H2,1-9H3,(H,30,33)(H,35,36)/t20?,22?,23-,24-,25?/m0/s1
InChIKeyWZBXGFLIQNDXNM-LHVVHOIHSA-N
XLogP3.78
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.71
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5R,9S)-4-[(2S)-butan-2-yl]-3-methoxy-5,10-dimethyl-9-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]-8-oxoundecanoic acid
CID 145135013
(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227
(3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxyheptanoic acid
CID 10788015
(2R,3S)-3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]pent-4-enoic acid
CID 50900716
ditert-butyl (2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanedioate
CID 86714692
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
methyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate
CID 175780814
(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]propanoic acid
CID 175780854
benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
CID 22883911
benzyl N-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 75492678
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 159754279
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 11689460

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanoyl]amino]heptanoic acid?
The IUPAC name of 3-methoxy-2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanoyl]amino]heptanoic acid (CID 142666003) is 3-methoxy-2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanoyl]amino]heptanoic acid.
What is the SMILES notation for 3-methoxy-2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanoyl]amino]heptanoic acid?
The canonical SMILES for 3-methoxy-2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanoyl]amino]heptanoic acid is CCCC(C(OC)C(C)C(=O)O)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of 3-methoxy-2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanoyl]amino]heptanoic acid?
The InChIKey is WZBXGFLIQNDXNM-LHVVHOIHSA-N. The full InChI is InChI=1S/C29H47N3O7/c1-10-14-22(25(38-9)20(6)28(35)36)31(7)27(34)23(18(2)3)30-26(33)24(19(4)5)32(8)29(37)39-17-21-15-12-11-13-16-21/h11-13,15-16,18-20,22-25H,10,14,17H2,1-9H3,(H,30,33)(H,35,36)/t20?,22?,23-,24-,25?/m0/s1.
What are the key properties of 3-methoxy-2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanoyl]amino]heptanoic acid?
3-methoxy-2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanoyl]amino]heptanoic acid has a molecular weight of 549.71 g/mol, XLogP of 3.78, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanoyl]amino]heptanoic acid is sourced from PubChem (CID 142666003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).